Data for: Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis

This dataset include glutathione reactivity (RC50) and toxicity values to Tetrahymena pyriformis (IGC50) for 29 SN2 compounds activated by a carbonyl electron-withdrawing group. Calculated activation energy values (Eact) and predictions for both glutathione reactivity and toxicity to Tetrahymena pyriformis using these values are also included.